2-フルオロ-5-メチルベンゾニトリル

2-Fluoro-5-methylbenzonitrile

HCID 2774584CAS 64113-84-4

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1ccc(F)c(C#N)c1
InChIKey: CMAOLVNGLTWICC-UHFFFAOYSA-N
分子式: C8H6FN
平均分子量: 135.14 g/mol
単同位体質量: 135.04842741

名称と識別子

優先名称: 2-Fluoro-5-methylbenzonitrile
IUPAC: 2-fluoro-5-methylbenzonitrile
現地名: 2-フルオロ-5-メチルベンゾニトリル
英語名: 2-Fluoro-5-methylbenzonitrile
分子式: C8H6FN
分子量: 135.14

名称と別名

2-Fluoro-5-methylbenzonitrile64113-84-4DTXSID90379111RefChem:260999DTXCID00330137625-630-9MFCD001345422-fluoro-5-methylbenzenecarbonitrile6-Fluoro-m-tolunitrileBENZONITRILE, 2-FLUORO-5-METHYL-2-fluoro-5-methyl-benzonitrile3-CYANO-4-FLUOROTOLUENE

名称をさらに表示

2-フルオロ-5-メチルベンゾニトリル２フルオロ５メチルベンゾニトリル6-フルオロ-m-トルニトリル2-Fluoro-5-methylbenFluoro-5-methylbenzonitrile2-Fluoro-5-methylbenzonitrile>2-Fluoro-5-methylbenzonitrile98%Benzonitrile, 2-fluoro-5-methyl- (9CI)

5-Methy2-fluorobenzonitrileSCHEMBL253758SCHEMBL5595522-fluoro-5 methyl benzonitrileCK1050SBB0640832-Fluoro-5-methylbenzonitrile, 99%AKOS005254738

データベース識別子

CAS: 64113-84-4
PubChem CID: 2774584
DTXSID: DTXSID90379111
EC Number: 625-630-9
Nikkaji: J1.546.166G

物性

構造計算による物性

XLogP: 2.1
極性表面積: 23.8 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 0
重原子数: 10
形式電荷: 0
複雑度: 158

物理化学的性質

融点: 50 · 50-52 °C (lit.)
沸点: 204 · 204
比重(密度): 1.11 · 1.11±0.1 g/cm3(Predicted)
闪点: 201 °F · 201 °F
貯蔵温度: Sealed in dry,Room Temperature
溶解性: soluble in Methanol
外見: powder to crystal
色: White to Orange to Green
InChI: InChI=1S/C8H6FN/c1-6-2-3-8(9)7(4-6)5-10/h2-4H,1H3
InChIKey: CMAOLVNGLTWICC-UHFFFAOYSA-N
SMILES: C(#N)C1=CC(C)=CC=C1F
CAS データベース: 64113 · 64113-84-4(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (95.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (95.7%)

安全データ

wgk: 3
ridadr: 3276
hs_code: 29269090
risk_code: 20/21/22
hazard_code: Xn,T
hazard_note: Toxic
safety_code: 36
hazard_class: 6.1
packing_group: III
毒劇物取締法: 劇物
Hazard Classifications: Acute Tox. 4 Oral
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用2-Fluoro-5-methylbenzonitrile is used in the synthesis of indazoles which have the potential to be selective for the α2-adrenoceptor and central and peripheral nervous systems.

一般的な説明2-Fluoro-5-methylbenzonitrile is a phenolic cyanide derivative. Its vibrational spectra has been investigated. Vibrational investigations suggest that it belongs to the point group Cs.